2-{[(tert-butoxy)carbonyl]amino}octanoic acid

• ChemBase ID: 38469
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: C(CCCCCC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: PGJIJHNIIQRRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}octanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]octanoic acid
• Synonyms: Boc-2-aminooctanoic acid

Database IDs

• MDL Number: MFCD02094483
• PubChem SID: 161001776
• PubChem CID: 21778993

CALCULATED PROPERTIES

• Acid pKa: 4.299639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9893023
• LogD (pH = 7.4): 0.250927
• Log P: 3.214183
• Molar Refractivity: 68.2983 cm^3
• Polarizability: 27.126339 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false